2-amino-2-(4-amino-3-sulfanylphenyl)ethanol

C8H12N2OS — CID 116994267

IUPAC2-amino-2-(4-amino-3-sulfanylphenyl)ethanol
SMILESNc1ccc(C(N)CO)cc1S
InChIInChI=1S/C8H12N2OS/c9-6-2-1-5(3-8(6)12)7(10)4-11/h1-3,7,11-12H,4,9-10H2
InChIKeyKQXVLLKQAPPIBG-UHFFFAOYSA-N
MW184.26 g/mol
LogP0.55
Rot. Bonds2

About 2-amino-2-(4-amino-3-sulfanylphenyl)ethanol

2-amino-2-(4-amino-3-sulfanylphenyl)ethanol (PubChem CID 116994267) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-amino-2-(4-amino-3-sulfanylphenyl)ethanol.

Molecular Properties

Compound Name2-amino-2-(4-amino-3-sulfanylphenyl)ethanol
PubChem CID116994267
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name2-amino-2-(4-amino-3-sulfanylphenyl)ethanol
SMILESNc1ccc(C(N)CO)cc1S
InChIInChI=1S/C8H12N2OS/c9-6-2-1-5(3-8(6)12)7(10)4-11/h1-3,7,11-12H,4,9-10H2
InChIKeyKQXVLLKQAPPIBG-UHFFFAOYSA-N
XLogP0.55
TPSA72.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-amino-3-sulfanylphenyl)ethanol?
The IUPAC name of 2-amino-2-(4-amino-3-sulfanylphenyl)ethanol (CID 116994267) is 2-amino-2-(4-amino-3-sulfanylphenyl)ethanol.
What is the SMILES notation for 2-amino-2-(4-amino-3-sulfanylphenyl)ethanol?
The canonical SMILES for 2-amino-2-(4-amino-3-sulfanylphenyl)ethanol is Nc1ccc(C(N)CO)cc1S.
What is the InChIKey of 2-amino-2-(4-amino-3-sulfanylphenyl)ethanol?
The InChIKey is KQXVLLKQAPPIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c9-6-2-1-5(3-8(6)12)7(10)4-11/h1-3,7,11-12H,4,9-10H2.
What are the key properties of 2-amino-2-(4-amino-3-sulfanylphenyl)ethanol?
2-amino-2-(4-amino-3-sulfanylphenyl)ethanol has a molecular weight of 184.26 g/mol, XLogP of 0.55, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-amino-3-sulfanylphenyl)ethanol is sourced from PubChem (CID 116994267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).